Magnesium in PDB 6hmu: Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6, PDB code: 6hmu was solved by E.Sijbesma, K.K.Hallenbeck, S.Leysen, M.R.Arkin, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.93 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.856, 112.402, 62.582, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 20.6

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6 (pdb code 6hmu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6, PDB code: 6hmu:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:50.7 occ:0.89 O A:HOH732 4.4 12.8 1.0

Magnesium binding site 2 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C45 Mutant Bound to Disulfide Fragment Ppi Stabilizer 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:16.1 occ:1.00 OE2 A:GLU89 2.3 14.2 1.0 OE1 A:GLU86 2.5 15.7 0.5 OE2 A:GLU86 2.5 13.6 0.5 CD A:GLU86 2.8 12.8 0.5 CD A:GLU89 3.4 10.8 1.0 O A:HOH461 4.1 29.5 1.0 CG A:GLU89 4.2 11.4 1.0 OE1 A:GLU89 4.3 11.5 1.0 CG A:GLU86 4.3 12.9 0.5 NH1 A:ARG85 4.5 14.2 1.0 OE1 A:GLN93 4.5 12.6 1.0 O A:HOH490 4.5 25.4 1.0 NE2 A:GLN93 4.6 12.9 1.0 O A:HOH625 4.7 24.5 1.0 CG A:GLU86 4.7 13.1 0.6 CB A:GLU89 4.8 10.8 1.0 OG1 A:THR90 4.9 14.3 1.0 CD A:GLN93 5.0 11.2 1.0

E.Sijbesma, K.K.Hallenbeck, S.Leysen, P.J.De Vink, L.Skora, W.Jahnke, L.Brunsveld, M.R.Arkin, C.Ottmann. Site-Directed Fragment-Based Screening For the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc. V. 141 3524 2019.
ISSN: ESSN 1520-5126
PubMed: 30707565
DOI: 10.1021/JACS.8B11658